{"id":618,"date":"2015-10-30T18:04:29","date_gmt":"2015-10-30T18:04:29","guid":{"rendered":"http:\/\/blogs.nd.edu\/parkhillgroup\/?p=618"},"modified":"2015-10-30T18:04:29","modified_gmt":"2015-10-30T18:04:29","slug":"halloween-stuff","status":"publish","type":"post","link":"https:\/\/sites.nd.edu\/parkhillgroup\/2015\/10\/30\/halloween-stuff\/","title":{"rendered":"Halloween Stuff!"},"content":{"rendered":"<p>So much fun stuff has been going on that I&#8217;ve been neglecting to post. Let me summarize some developments:<\/p>\n<ul>\n<li>Figures from Triet&#8217;s research will be featured in the <a href=\"http:\/\/gameday.nd.edu\/news\/49355-shamrock-series-5k-grad-student-research-challenge\/\">Shamrock Series 5k<\/a>.<\/li>\n<li>Dr. Susi Lehtola will be visiting our group in November from Martin Head Gordon&#8217;s group in Berkeley.<\/li>\n<li>I&#8217;ll be charing a session about dissipative states at ACS San Diego, and participating in a Forum in the Comp Section.<\/li>\n<li>Finally my favorite: I have realized a correlated electronic dynamics\u00a0which preserves positivity and yet changes natural orbital occupations! This is a the culmination of <strong><em>years of effort and thought<\/em><\/strong>. This methodology can be used to study dynamics in fractionally occupied, strongly correlated systems (a hard problem). The method can be considered an improvement to RPA, and like it&#8217;s parent it is non-linear, actually fifth order in the 1RDM. The non-linearity is what allows this 1RDM\u00a0method to preserve positivity while avoiding any memory kernel. The Kernel is effectively time dependent, but that time dependence is just a time-local function of the instantaneous density matrix.\u00a0People who are interested in non-adiabatic TDDFT functionals: take note! performance of this EOM for excitation energies will be published shortly. Here&#8217;s a teaser plot of the electronic entropy growing with time (fs) . This is a strongly correlated 4 electron system where orbital occupations in the exact state should be roughly ~(0,0,0,0,1,1,1,1)&#8230;\u00a0<a href=\"http:\/\/blogs.nd.edu\/parkhillgroup\/files\/2015\/10\/Entropy.png\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-619\" src=\"http:\/\/blogs.nd.edu\/parkhillgroup\/files\/2015\/10\/Entropy.png\" alt=\"Entropy\" width=\"800\" height=\"600\" srcset=\"https:\/\/sites.nd.edu\/parkhillgroup\/files\/2015\/10\/Entropy.png 800w, https:\/\/sites.nd.edu\/parkhillgroup\/files\/2015\/10\/Entropy-300x225.png 300w, https:\/\/sites.nd.edu\/parkhillgroup\/files\/2015\/10\/Entropy-400x300.png 400w\" sizes=\"auto, (max-width: 800px) 100vw, 800px\" \/><\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>So much fun stuff has been going on that I&#8217;ve been neglecting to post. Let me summarize some developments: Figures from Triet&#8217;s research will be featured in the Shamrock Series 5k. Dr. Susi Lehtola will be visiting our group in &hellip; <a href=\"https:\/\/sites.nd.edu\/parkhillgroup\/2015\/10\/30\/halloween-stuff\/\">Continue reading <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1293,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-618","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"_links":{"self":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/posts\/618","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/users\/1293"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/comments?post=618"}],"version-history":[{"count":1,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/posts\/618\/revisions"}],"predecessor-version":[{"id":620,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/posts\/618\/revisions\/620"}],"wp:attachment":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/media?parent=618"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/categories?post=618"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/tags?post=618"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}